1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 68045
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: C1(NCCc2ccccc12)C
• Canonical SMILES: CC1NCCc2c1cccc2
• InChI: InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3
• InChIKey: QPILYVQSKNWRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-methyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-Methyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 4965-09-7; 4965/9/7
• MDL Number: MFCD00798989
• PubChem SID: 162033777
• PubChem CID: 92214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1750505
• LogD (pH = 7.4): -0.031580407
• Log P: 1.9880582
• Molar Refractivity: 47.0344 cm^3
• Polarizability: 18.460087 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.114

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%